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BDBM32817

E3L001658
Internal ID: BDB001658
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001658/BDB001658.sdf
Basic Properties
Compound ID
E3L001658
Internal ID
BDB001658
Molecular formula
C17H19ClN2O3
Molecular weight
334.803000
Exact mass
334.108420
XLogP
2.7507
TPSA
49.8500
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PXGIAWSSFXNWBW-UHFFFAOYSA-N
SMILES
COc1ccc(N2C(=O)C(Cl)=C(N3CCCC(C)C3)C2=O)cc1
Aliases
BDBM32817 (preferred) 3-chloro-1-(4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-1H-pyrrole-2,5-dione (source_name) BDBM32817 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM32817 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32817 Open - 10.7270/Q21G0JQS
PubChem CID2791456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2C(=O)C(Cl)=C(N3CCCC(C)C3)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001658/BDB001658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001658/BDB001658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001658/BDB001658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001658/BDB001658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001658/BDB001658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32817 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1